First principles calculation of Manganese based half Heusler compounds
The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters. We have studied four half-Heusler compounds MnFeIn, MnFeGa, MnNiAs and MnNiSb. The nature and properties of half-heusler compounds can be studied on the bases of their valance electron count. In this paper, Fe based compounds have 18 valence electrons; whereas 22 valence electrons in Ni based. The Density Functional Theory (DFT) has been performed with WIEN2k code. Ni based compounds with Mn located at octahedral sites are half-metals as revealed from the Density of States (DoS) and band structure calculations. In all of them, spin-up channels are conducting; whereas in MnNiAs and MnNiSb spin-down channels have the small band gaps. MnNiAs and MnNiSb exhibit half-metallic property with integer magnetic moments of 4 μB per formula unit and half-metallic gaps of 0.15 and 0.17 eV at their equilibrium volume respectively.
K. Yang, W. Setyawan, S. Wang, M.B. Nardelli and S. Curtarolo, Nature Mater. 11, 614–619 (2012), https://doi.org/10.1038/nmat3332.
S. Wang, Z. Wang, W. Setyawan, N. Mingo and S. Curtarolo, Phys. Rev. X, 1, 021012 (2011), https://doi.org/10.1103/PhysRevX.1.021012.
T. Gruhn, Phys. Rev. B, 82, 125210 (2010), https://doi.org/10.1103/PhysRevB.82.125210.
A. Roy, J.M. Bennett, K.M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. 109 037602 (2012), https://doi.org/10.1103/PhysRevLett.109.037602.
Jiong Yang, Huanming Li, Ting Wu, Wenqing Zhang, Lidong Chen, and Jihui Yang, Adv. Funct. Mater. 18, 2880–2888 (2008), https://doi.org/10.1002/adfm.200701369.
B.R.K. Nanda, and I. Dasgupta, J. Physics: Condensed Matter, 15, 7307 (2003), https://doi.org/10.1088/0953-8984/15/43/014.
H.C. Kandpal, C. Felser, and R. Seshadri, J. Phys. D: Appl. Phys. 39(5), 776 (2006), https://doi.org/10.1088/0022-3727/39/5/S02.
R. Allmann, and R. Hinek, Acta Cryst. A, 63, 412-417 (2007), https://doi.org/10.1107/S0108767307038081.
P. Villars, and L.D. Calvert. Pearson's handbook of crystallographic data for intermetallic phases. (American Society for Metals, 1986).
Zhang Xiuwen, Chinese Physics B, 27(12), 127101 (2018), https://doi.org/10.1088/1674-1056/27/12/127101.
Feng Yan, Xiuwen Zhang, Yonggang G. Yu, Liping Yu, Arpun Nagaraja, Thomas O. Mason, and Alex Zunger, Nat. Commun. 6, 7308 (2015), https://doi.org/10.1038/ncomms8308.
J. Tobola, and J. Pierre, J. All. Comp. 296, 243-252 (2000), https://doi.org/10.1016/S0925-8388(99)00549-6.
T. Graf, C. Felser, and S.S.P. Parkin, Progress in Solid State Chemistry. 39(1), 1-50 (2011), https://doi.org/10.1016/j.progsolidstchem.2011.02.001.
L. Zhang, X. Wang, and Z. Cheng, J. Alloys and Compounds, 7, 16183 (2017), https://doi.org/10.1016/j.jallcom.2017.05.116.
K. Gofryk, D. Kaczorowski, T. Plackowski, A. Leithe-Jasper, and Yu. Grin, Phys. Rev. B, 84, 035208 (2011), https://doi.org/10.1103/PhysRevB.84.035208.
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran, and L.D. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, edited by K. Schwarz (Technical Universitatwien, Austria, 2001), http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf.
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), https://doi.org/10.1103/PhysRevLett.77.3865.
S. Ouardi, G.H. Fecher, B. Balke, X. Kozina, G. Stryganyuk, C. Felser, S. Lowitzer, D. Ködderitzsch, H. Ebert, and E. Ikenaga, Phys. Rev. B, 82, 085108 (2010), https://doi.org/10.1103/PhysRevB.82.085108.
I. Galanakis, P.H. Dederichs, and N. Papanikolaou, Phys. Rev. B, 66, 134428 (2002), https://doi.org/10.1103/PhysRevB.66.134428.
I. Galankis, and P.H. Dederiches, Half-metallic Alloys: Fundamentals and Applications, (Springer, Berlin, 2005), ISBN 10-3540277196.
I. Galanakis, P.H. Dederichs, and N. Papanikolaou, Phys. Rev. B, 66, 174429 (2002), https://doi.org/10.1103/PhysRevB.66.174429.
I. Galanakis, P. Mavropoulos, and P.H. Dederichs, J. Physics D: Applied Physics, 39, 765 (2006), https://doi.org/10.1088/0022-3727/39/5/S01.
C. Felser, G.H. Fecher, and B. Balke, Angewandte Chemie International Edition, 46, 668 (2007), https://doi.org/10.1002/anie.200601815.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).